10,11-dibromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C24H6Br2O6 — CID 56608532

IUPAC10,11-dibromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESO=C1OC(=O)c2ccc3c4c(Br)c(Br)c5c6c(ccc(c7ccc1c2c73)c64)C(=O)OC5=O
InChIInChI=1S/C24H6Br2O6/c25-19-17-9-3-6-11-14-10(21(27)31-22(11)28)4-1-7(13(9)14)8-2-5-12-16(15(8)17)18(20(19)26)24(30)32-23(12)29/h1-6H
InChIKeyVBGYDJKBOMEIAY-UHFFFAOYSA-N
MW550.11 g/mol
LogP5.88
Rot. Bonds

About 10,11-dibromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

10,11-dibromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 56608532) has the molecular formula C24H6Br2O6 and a molecular weight of 550.11 g/mol. Its IUPAC name is 10,11-dibromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name10,11-dibromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
PubChem CID56608532
Molecular FormulaC24H6Br2O6
Molecular Weight550.11 g/mol
Exact Mass547.85
IUPAC Name10,11-dibromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESO=C1OC(=O)c2ccc3c4c(Br)c(Br)c5c6c(ccc(c7ccc1c2c73)c64)C(=O)OC5=O
InChIInChI=1S/C24H6Br2O6/c25-19-17-9-3-6-11-14-10(21(27)31-22(11)28)4-1-7(13(9)14)8-2-5-12-16(15(8)17)18(20(19)26)24(30)32-23(12)29/h1-6H
InChIKeyVBGYDJKBOMEIAY-UHFFFAOYSA-N
XLogP5.88
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.11
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10,11-dibromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 10,11-dibromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 56608532) is 10,11-dibromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 10,11-dibromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 10,11-dibromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is O=C1OC(=O)c2ccc3c4c(Br)c(Br)c5c6c(ccc(c7ccc1c2c73)c64)C(=O)OC5=O.
What is the InChIKey of 10,11-dibromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The InChIKey is VBGYDJKBOMEIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H6Br2O6/c25-19-17-9-3-6-11-14-10(21(27)31-22(11)28)4-1-7(13(9)14)8-2-5-12-16(15(8)17)18(20(19)26)24(30)32-23(12)29/h1-6H.
What are the key properties of 10,11-dibromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
10,11-dibromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 550.11 g/mol, XLogP of 5.88, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-dibromo-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 56608532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).